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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3Zn22 by Materials Project

Sm3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.10–3.67 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.45 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with fifteen ZnSm2Zn10 cuboctahedra, edges with four ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to three Sm and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the third Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with nineteen ZnSm2Zn10 cuboctahedra, edges with two equivalent ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.71 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with eighteen ZnSm2Zn10 cuboctahedra, edges with eight ZnSm3Zn9 cuboctahedra, and faces with eighteen ZnSm2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Zn atoms. Both Zn–Zn bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ni7P5 by Materials Project

Sm3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.90–3.01 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.90–3.01 Å. In the third Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.99 Å. In the fifth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.98 Å) and four longer (3.00 Å) Sm–P bond lengths. In the sixth Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.97 Å) and four longer (3.00 Å) Sm–P bond lengths. In the seventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.00 Å) Sm–P bond lengths. In the eighth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.95 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the tenth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the eleventh Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are a spread of Sm–P bond distances ranging from 2.94–3.01 Å. In the twelfth Sm2+ site, Sm2+ is bonded to six P3- atoms to form distorted SmP6 pentagonal pyramids that share corners with four SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two SmP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent SmP6 pentagonal pyramids. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. There are twenty-eight inequivalent Ni+1.29+ sites. In the first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.33 Å) Ni–P bond lengths. In the third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.34 Å. In the fifth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the sixth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three SmP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.34 Å. In the ninth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.39 Å. In the tenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.41 Å. In the eleventh Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the twelfth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent SmP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.37 Å. In the thirteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the fourteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fifteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Ni–P bond lengths. In the sixteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.27 Å. In the seventeenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the eighteenth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the nineteenth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.37 Å. In the twentieth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.38 Å. In the twenty-first Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.36 Å. In the twenty-second Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the twenty-fourth Ni+1.29+ site, Ni+1.29+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four SmP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one SmP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the twenty-fifth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.38 Å) Ni–P bond lengths. In the twenty-sixth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Ni–P bond lengths. In the twenty-seventh Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-eighth Ni+1.29+ site, Ni+1.29+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six Sm2+ and three Ni+1.29+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni+1.29+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and fi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(SiRu)2 by Materials Project

Sm3Ru2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Si atoms. There are two shorter (3.06 Å) and two longer (3.19 Å) Sm–Ru bond lengths. There are a spread of Sm–Si bond distances ranging from 2.99–3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four equivalent Ru and five Si atoms. There are a spread of Sm–Ru bond distances ranging from 2.86–3.09 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.55 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Ru–Si bond distances ranging from 2.50–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Cd by Materials Project

Sm3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with twelve equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with four equivalent SmSm8Cd4 cuboctahedra, corners with eight equivalent CdSm12 cuboctahedra, edges with twenty-four SmSm8Cd4 cuboctahedra, faces with six equivalent CdSm12 cuboctahedra, and faces with twelve SmSm8Cd4 cuboctahedra. All Sm–Cd bond lengths are 3.47 Å. Cd is bonded to twelve Sm atoms to form CdSm12 cuboctahedra that share corners with four equivalent CdSm12 cuboctahedra, corners with eight equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ga2Sn3 by Materials Project

Sm3Ga2Sn3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ga and five Sn atoms. There are two shorter (3.00 Å) and two longer (3.33 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.11–3.44 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ga and six Sn atoms. There are two shorter (3.26 Å) and two longer (3.35 Å) Sm–Ga bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.18–3.45 Å. Ga is bonded in a 1-coordinate geometry to six Sm, one Ga, and three Sn atoms. The Ga–Ga bond length is 3.09 Å. There are two shorter (2.93 Å) and one longer (3.14 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Ga, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sm, two equivalent Ga, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3GeO8 by Materials Project

Sm3GeO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.51 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.82–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sm and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms. In the third O site, O is bonded to three Sm and one Ge atom to form a mixture of edge and corner-sharing OSm3Ge tetrahedra. In the fourth O site, O is bonded to three Sm and one Ge atom to form a mixture of distorted edge and corner-sharing OSm3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AlNi8 by Materials Project

Sm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.12 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.96 Å) and twelve longer (3.24 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 2.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm, six Ni, and one Al atom to form distorted NiSm5AlNi6 cuboctahedra that share corners with two equivalent AlSm3Ni9 cuboctahedra, corners with nineteen NiSm5AlNi6 cuboctahedra, edges with eight equivalent NiSm5AlNi6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with seventeen NiSm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded to three equivalent Sm, six equivalent Ni, and three equivalent Al atoms to form NiSm3Al3Ni6 cuboctahedra that share corners with three equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm3Al3Ni6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.96 Å. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with six equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. Al is bonded to three equivalent Sm and nine Ni atoms to form distorted AlSm3Ni9 cuboctahedra that share corners with twenty-one NiSm5AlNi6 cuboctahedra, edges with six equivalent AlSm3Ni9 cuboctahedra, and faces with twenty-one NiSm5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Isolation of Inner-Sphere Aquo Complexes of Samarium(II)

The cis-anti-cis and cis-syn-cis isomers of [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 exhibiting trans water molecules bound to the Sm 2+ ion have been isolated and characterized. Sm 2+ possesses an electrochemical potential sufficient for water reduction, and thus these complexes add to the recent body of evidence that the oxidation of Sm 2+ by water can operate by a mechanism that is not straightforward. These complexes are obtained by the direct addition of stoichiometric amounts of water to solutions of the respective Sm(dicyclohexano-18-crown-6)I 2 isomers under an inert atmosphere. The parent complex, Sm(dicyclohexano-18-crown-6)I 2 , lacking coordinating water molecules can be obtained through rigorous exclusion of water. It was determined that the bulky cyclohexano-substituents deter intramolecular interactions between [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 complexes and slow the oxidization of the metal centers. The extent of the stability of these complexes to the presence of water has been further probed through cyclic voltammetry, where it was found that the redox potential of both isomers of [Sm(dicyclohexano-18-crown-6)(H 2 O) 2 ]I 2 maintains quasi-reversible behavior with a 50,000-fold excess of water to Sm 2+ in solution with the cis-syn-cis complex being quasi-reversible at even higher concentrations of water. Solution-phase spectroscopy of these complexes in acetonitrile shows a corresponding hypsochromic shift of the Sm 2+ 4f → 5d transition typically observed in the visible region from Sm 2+ complexes. Here, the crystalline compounds obtained in this study support solid-state spectroscopic trends observed from other Sm 2+ crown-ether complexes containing iodide counterions, wherein the proximity of the iodide ions to the metal center determines whether the complex can exhibit 4f → 4f photoluminescence.

Crystals↗
NASA NTRS2019

Uncertainty in Soil Moisture Retrievals: an Ensemble Approach Using SMOS L-Band Microwave Data

The uncertainty of soil moisture (SM) retrievals from satellite brightness temperature (TB) observations depends primarily on the choice of radiative transfer model (RTM) parameters, prior SM information and TB inputs. This paper studies the sensitivity of several (quasi-)operational and experimental SM retrieval products from the Soil Moisture Ocean Salinity (SMOS) mission to these choices at 11 reference sites, located in 7 watersheds across the United States (US). Different literature-based RTM parameter sets cause large biases between retrievals. Whereas typical RTM parameter sets are calibrated for SM retrievals, it is shown that a parameter set carefully optimized for TB forward modeling can also be used for retrieving SM. It is also shown that the inclusion of dynamic prior SM estimates in a Bayesian retrieval scheme can strongly improve SM retrievals, regardless of the choice of RTM parameters, and that the use of multi-angular and multi-polarization TB does not necessarily lead to superior retrievals compared to retrievals based on TB data at a single incidence angle and polarization. The second part of this paper evaluates ensemble uncertainty metrics for SM retrievals obtained by propagating a wide range of RTM parameters through the RTM. As expected for bounded variables, the spread in the ensemble SM retrievals is smallest for wet and dry SM values and highest for intermediate SM values. After removal of the strong long-term mean bias associated with the RTM parameter values for individual ensemble members, the remaining anomaly ensemble SM spread of 0.037 cu m/cu m approximates the actual time series unbiased root-mean-square-difference of 0.042 cu m/cu m between ensemble mean retrievals and in situ reference data across the reference sites. However, the temporal variability in the anomaly ensemble spread reveals higher-order biases in the retrieval error, which should be accounted for when characterizing retrieval error.

Jan Quets↗
DOE OSTI2020

Materials Data on Sm3Sb4Pt7 by Materials Project

Sm3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded to six Pt2- atoms to form SmPt6 octahedra that share corners with two equivalent PtSm4Sb2Pt6 cuboctahedra and edges with two equivalent SmPt6 octahedra. There are four shorter (3.25 Å) and two longer (3.34 Å) Sm–Pt bond lengths. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.94–3.21 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four Sm+2.67+, one Pt2-, and four Sb+1.50+ atoms. The Pt–Pt bond length is 2.97 Å. There are a spread of Pt–Sb bond distances ranging from 2.60–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Sm+2.67+, three Pt2-, and three equivalent Sb+1.50+ atoms. All Pt–Pt bond lengths are 2.83 Å. There are two shorter (2.64 Å) and one longer (2.78 Å) Pt–Sb bond lengths. In the third Pt2- site, Pt2- is bonded to four equivalent Sm+2.67+, six Pt2-, and two equivalent Sb+1.50+ atoms to form distorted PtSm4Sb2Pt6 cuboctahedra that share corners with two equivalent SmPt6 octahedra and faces with two equivalent PtSm4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.95 Å. Both Pt–Sb bond lengths are 3.04 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to two equivalent Sm+2.67+, five Pt2-, and three Sb+1.50+ atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Pt–Sb bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Ga4 by Materials Project

Sm9Ga4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a square co-planar geometry to four equivalent Ga atoms. All Sm–Ga bond lengths are 3.08 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to four equivalent Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.02–3.54 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to five equivalent Ga atoms. There are three shorter (3.07 Å) and two longer (3.74 Å) Sm–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Si3O13 by Materials Project

Sm5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.85 Å. In the second Sm+2.80+ site, Sm+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.71 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sm+2.80+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm+2.80+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm+2.80+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Rh2 by Materials Project

Sm3Rh2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.88–3.29 Å. In the second Sm site, Sm is bonded in an octahedral geometry to six equivalent Rh atoms. All Sm–Rh bond lengths are 3.02 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.90 Å) and three longer (3.11 Å) Sm–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Rh5 by Materials Project

SmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.09–3.52 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.13 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to one Sm and three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Ge2Ru)2 by Materials Project

Sm3Ru2Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.12–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.10–3.22 Å. There are a spread of Sm–Ge bond distances ranging from 3.01–3.23 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Sm and four Ge atoms. There are three shorter (2.45 Å) and one longer (2.53 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Sm, one Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.81 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Sm and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(CoGe2)2 by Materials Project

Sm3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Sm–Co bond distances ranging from 2.97–3.32 Å. There are a spread of Sm–Ge bond distances ranging from 3.02–3.33 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.43 Å. Co is bonded in a 4-coordinate geometry to four equivalent Sm and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Sm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8CrTe13Cl by Materials Project

Sm8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.47 Å. In the third Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent SmTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sm–Te bond distances ranging from 3.13–3.23 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.19–3.37 Å. The Sm–Cl bond length is 3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Sm–Te bond distances ranging from 3.23–3.38 Å. Both Sm–Cl bond lengths are 2.82 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.16–3.58 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Sm–Te bond distances ranging from 3.15–3.24 Å. The Sm–Cl bond length is 3.05 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.64 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent SmTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fifth Te2- site, Te2- is bonded to three Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing TeSm3Cr2 trigonal bipyramids. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.56 Å. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. In the twelfth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.57 Å. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cr3+ atom. Cl1- is bonded in a 4-coordinate geometry to four Sm3+ and six Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Co2 by Materials Project

Co2Sm5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Sm–Co bond distances ranging from 2.76–3.22 Å. In the second Sm site, Sm is bonded to four equivalent Co atoms to form distorted edge-sharing SmCo4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.93 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Sm–Co bond lengths. Co is bonded in a 7-coordinate geometry to seven Sm atoms.

36 MATERIALS SCIENCE↗